methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate

C13H18N2O2 — CID 90202385

IUPACmethyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate
SMILESCOC(=O)c1ccc(NCC2CC2)c(N)c1C
InChIInChI=1S/C13H18N2O2/c1-8-10(13(16)17-2)5-6-11(12(8)14)15-7-9-3-4-9/h5-6,9,15H,3-4,7,14H2,1-2H3
InChIKeyZILYONQYJPEBGA-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate

methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate (PubChem CID 90202385) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate
PubChem CID90202385
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate
SMILESCOC(=O)c1ccc(NCC2CC2)c(N)c1C
InChIInChI=1S/C13H18N2O2/c1-8-10(13(16)17-2)5-6-11(12(8)14)15-7-9-3-4-9/h5-6,9,15H,3-4,7,14H2,1-2H3
InChIKeyZILYONQYJPEBGA-UHFFFAOYSA-N
XLogP2.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate?
The IUPAC name of methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate (CID 90202385) is methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate?
The canonical SMILES for methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate is COC(=O)c1ccc(NCC2CC2)c(N)c1C.
What is the InChIKey of methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate?
The InChIKey is ZILYONQYJPEBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-10(13(16)17-2)5-6-11(12(8)14)15-7-9-3-4-9/h5-6,9,15H,3-4,7,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate?
methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate has a molecular weight of 234.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(cyclopropylmethylamino)-2-methylbenzoate is sourced from PubChem (CID 90202385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).